CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102427 (2576)

Formula C₂₆H₂₆N₆O₄

MW 486.53

InChIKey RITNZSZSGUPIDZ-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 66

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 2.09

logP 4.2643

PSA 101.94

MR 142.509

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -9.86781

PM7_Total_Energy_ev -5840.4947

PM7_Electronic_Energy_ev -51130.13763

PM7_Dipole_Debye 7.30782

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.812

PM7_LUMO_Energy_ev -1.22

PM7_COSMO_Area_square_ang 489.31

PM7_COSMO_Volue_cubic_ang 562.85

PM7_Electron_Affinity_ev 1.22

PM7_Ionization_Energy_ev 8.812

PM7_Energy_Gap_ev 7.592

PM7_Global_Hardness_ev 3.796

PM7_Global_Softness_ev 0.26343519494204426

PM7_Chemical_Potential_ev -5.016

PM7_Electronigativity_ev 5.016

PM7_Back_Donation_Energy_ev -0.949

PM7_Electrophilicity_ev 3.314048472075869

OPENEYE_Name 4-(6,7-dimethoxyquinazolin-4-yl)-~{N}-[4-(4-pyridyloxy)phenyl]piperazine-1-carboxamide

SMILES c1cc(ccc1NC(=O)N2CCN(CC2)c3c4cc(c(cc4ncn3)OC)OC)Oc5ccncc5

Canonical_SMILES COc1cc2c(cc1OC)ncnc2N1CCN(CC1)C(=O)Nc1ccc(cc1)Oc1ccncc1

InChI 1/C26H26N6O4/c1-34-23-15-21-22(16-24(23)35-2)28-17-29-25(21)31-11-13-32(14-12-31)26(33)30-18-3-5-19(6-4-18)36-20-7-9-27-10-8-20/h3-10,15-17H,11-14H2,1-2H3,(H,30,33)/f/h30H

InChI_3D 1S/C26H26N6O4/c1-34-23-15-21-22(16-24(23)35-2)28-17-29-25(21)31-11-13-32(14-12-31)26(33)30-18-3-5-19(6-4-18)36-20-7-9-27-10-8-20/h3-10,15-17H,11-14H2,1-2H3,(H,30,33)

AuxInfo 1/1/N:25,26,1,2,3,4,5,6,9,10,21,22,23,24,7,8,11,14,15,16,12,13,17,18,19,20,27,28,29,32,30,31,33,35,36,34/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;;d5;s6;;d7;d8s12;s1d2;s3d4;s5d6;s7;s8d17;s12;;;;s21;s22;;;s9d10;d11s13;s11d19;s19s21s22;s20s23s24;s14s20;d20;s15s16;s17s25;s18s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;s32;/rC:4.3368,-7.2567,0;2.6018,-7.2566,0;4.3367,-8.2619,0;2.6017,-8.2618,0;5.1997,-10.5172,0;4.3321,-12.0197,0;.8679,-.4977,0;.8679,1.5135,0;6.0702,-11.0198,0;5.2026,-12.5223,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0056,0;3.4694,-6.7592,0;3.4692,-8.7696,0;4.3351,-11.0196,0;;0,1.0056,0;2.6038,-.4989,0;2.6034,-5.2591,0;3.471,-2.7466,0;1.7362,-2.7464,0;3.471,-3.7517,0;1.7362,-3.7515,0;-.8638,-1.5013,0;-.8704,2.5031,0;6.076,-12.025,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-2.2489,0;2.6035,-4.2591,0;3.4694,-5.7592,0;1.7374,-5.759,0;3.4691,-10.5196,0;-.8653,-.5013,0;-.8675,1.5031,0;4.7695,-7.0061,0;2.1692,-7.0059,0;4.7705,-8.5107,0;2.168,-8.5105,0;5.199,-10.0172,0;3.8987,-12.269,0;.8677,-.9977,0;.8679,2.0135,0;6.5025,-10.7686,0;5.2011,-13.0223,0;3.9064,1.258,0;3.6412,-2.2764,0;3.9635,-2.833,0;1.2437,-2.8328,0;1.5661,-2.2763,0;3.9632,-3.6639,0;3.6437,-4.2209,0;1.5633,-4.2207,0;1.2439,-3.6637,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-1.3704,2.5016,0;-.3704,2.5045,0;-.8719,3.003,0;3.9025,-5.5092,0;

Duplicates CHEMBL102427

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102427.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102427.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102427.sdf

Formula	C₂₆H₂₆N₆O₄
MW	486.53
InChIKey	RITNZSZSGUPIDZ-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	66
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	2.09
logP	4.2643
PSA	101.94
MR	142.509
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-9.86781
PM7_Total_Energy_ev	-5840.4947
PM7_Electronic_Energy_ev	-51130.13763
PM7_Dipole_Debye	7.30782
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.812
PM7_LUMO_Energy_ev	-1.22
PM7_COSMO_Area_square_ang	489.31
PM7_COSMO_Volue_cubic_ang	562.85
PM7_Electron_Affinity_ev	1.22
PM7_Ionization_Energy_ev	8.812
PM7_Energy_Gap_ev	7.592
PM7_Global_Hardness_ev	3.796
PM7_Global_Softness_ev	0.26343519494204426
PM7_Chemical_Potential_ev	-5.016
PM7_Electronigativity_ev	5.016
PM7_Back_Donation_Energy_ev	-0.949
PM7_Electrophilicity_ev	3.314048472075869
OPENEYE_Name	4-(6,7-dimethoxyquinazolin-4-yl)-~{N}-[4-(4-pyridyloxy)phenyl]piperazine-1-carboxamide
SMILES	c1cc(ccc1NC(=O)N2CCN(CC2)c3c4cc(c(cc4ncn3)OC)OC)Oc5ccncc5
Canonical_SMILES	COc1cc2c(cc1OC)ncnc2N1CCN(CC1)C(=O)Nc1ccc(cc1)Oc1ccncc1
InChI	1/C26H26N6O4/c1-34-23-15-21-22(16-24(23)35-2)28-17-29-25(21)31-11-13-32(14-12-31)26(33)30-18-3-5-19(6-4-18)36-20-7-9-27-10-8-20/h3-10,15-17H,11-14H2,1-2H3,(H,30,33)/f/h30H
InChI_3D	1S/C26H26N6O4/c1-34-23-15-21-22(16-24(23)35-2)28-17-29-25(21)31-11-13-32(14-12-31)26(33)30-18-3-5-19(6-4-18)36-20-7-9-27-10-8-20/h3-10,15-17H,11-14H2,1-2H3,(H,30,33)
AuxInfo	1/1/N:25,26,1,2,3,4,5,6,9,10,21,22,23,24,7,8,11,14,15,16,12,13,17,18,19,20,27,28,29,32,30,31,33,35,36,34/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;;d5;s6;;d7;d8s12;s1d2;s3d4;s5d6;s7;s8d17;s12;;;;s21;s22;;;s9d10;d11s13;s11d19;s19s21s22;s20s23s24;s14s20;d20;s15s16;s17s25;s18s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;s32;/rC:4.3368,-7.2567,0;2.6018,-7.2566,0;4.3367,-8.2619,0;2.6017,-8.2618,0;5.1997,-10.5172,0;4.3321,-12.0197,0;.8679,-.4977,0;.8679,1.5135,0;6.0702,-11.0198,0;5.2026,-12.5223,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0056,0;3.4694,-6.7592,0;3.4692,-8.7696,0;4.3351,-11.0196,0;;0,1.0056,0;2.6038,-.4989,0;2.6034,-5.2591,0;3.471,-2.7466,0;1.7362,-2.7464,0;3.471,-3.7517,0;1.7362,-3.7515,0;-.8638,-1.5013,0;-.8704,2.5031,0;6.076,-12.025,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-2.2489,0;2.6035,-4.2591,0;3.4694,-5.7592,0;1.7374,-5.759,0;3.4691,-10.5196,0;-.8653,-.5013,0;-.8675,1.5031,0;4.7695,-7.0061,0;2.1692,-7.0059,0;4.7705,-8.5107,0;2.168,-8.5105,0;5.199,-10.0172,0;3.8987,-12.269,0;.8677,-.9977,0;.8679,2.0135,0;6.5025,-10.7686,0;5.2011,-13.0223,0;3.9064,1.258,0;3.6412,-2.2764,0;3.9635,-2.833,0;1.2437,-2.8328,0;1.5661,-2.2763,0;3.9632,-3.6639,0;3.6437,-4.2209,0;1.5633,-4.2207,0;1.2439,-3.6637,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-1.3704,2.5016,0;-.3704,2.5045,0;-.8719,3.003,0;3.9025,-5.5092,0;
Duplicates	CHEMBL102427
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102427.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102427.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102427.sdf